2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde

C27H20F3N5O2S — CID 87075284

IUPAC2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC=O)cc4)n3)sc2c1
InChIInChI=1S/C27H20F3N5O2S/c1-37-20-10-11-21-22(14-20)38-26(32-21)35-24-15-23(27(29,30)17-4-6-18(28)7-5-17)33-25(34-24)31-19-8-2-16(3-9-19)12-13-36/h2-11,13-15H,12H2,1H3,(H2,31,32,33,34,35)
InChIKeyJFCFFILVDKMQDY-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.60
Rot. Bonds9

About 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde

2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde (PubChem CID 87075284) has the molecular formula C27H20F3N5O2S and a molecular weight of 535.55 g/mol. Its IUPAC name is 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde
PubChem CID87075284
Molecular FormulaC27H20F3N5O2S
Molecular Weight535.55 g/mol
Exact Mass535.13
IUPAC Name2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC=O)cc4)n3)sc2c1
InChIInChI=1S/C27H20F3N5O2S/c1-37-20-10-11-21-22(14-20)38-26(32-21)35-24-15-23(27(29,30)17-4-6-18(28)7-5-17)33-25(34-24)31-19-8-2-16(3-9-19)12-13-36/h2-11,13-15H,12H2,1H3,(H2,31,32,33,34,35)
InChIKeyJFCFFILVDKMQDY-UHFFFAOYSA-N
XLogP6.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
CID 87070990
2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159599637
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414489
N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 86662823
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
N-(4-fluorophenyl)-4,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968741
N-(3,5-dichloro-4-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107575961
N-(3-chloro-5-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107368348
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79765855
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-(3-ethoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde (CID 87075284) is 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC=O)cc4)n3)sc2c1.
What is the InChIKey of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde?
The InChIKey is JFCFFILVDKMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S/c1-37-20-10-11-21-22(14-20)38-26(32-21)35-24-15-23(27(29,30)17-4-6-18(28)7-5-17)33-25(34-24)31-19-8-2-16(3-9-19)12-13-36/h2-11,13-15H,12H2,1H3,(H2,31,32,33,34,35).
What are the key properties of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde?
2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde has a molecular weight of 535.55 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetaldehyde is sourced from PubChem (CID 87075284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).